Create Your Own Molecules with Aspen Plus® V8 · Prop-004 Revised: October 26, 2012 2 4. Aspen Plus Solution If you are unfamiliar with how to start Aspen Plus, select components,

Prop-004 Revised: October 26, 2012

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Create Your Own Molecules with Aspen Plus® V8.0

1. Lesson Objectives Create user-defined components using the Molecule Editor in Aspen Plus

Generate molecular structure information with a click of a button

Review generated molecular information

Evaluate pure component properties for the newly created component by Thermo Data Engine

(TDE)

Generate the Txy diagram for the binary system of a newly defined component and a component

that exists in Aspen Plus’s physical property database (C2Br2F4 in this example)

2. Prerequisites Aspen Plus V8.0

3. Background The known atoms can theoretically be combined in an infinite number of ways to form molecules. Therefore,

there can be times when users need to create their own molecules that do not exist in the physical property

databases.

New molecules need to be identified or created when we look for new materials that can address new needs or

address existing needs more efficiently. For example, new medicines must be identified or created when we

need to treat new diseases or treat existing diseases in a better way.

Being able to create new molecules in simulators can dramatically reduce the cost of research and shorten the

amount of time for getting desired results.

C2BrF5 currently does not exist in Aspen Plus’s physical property databases. This example shows users how to

create it within Aspen Plus and generate molecular information.

The examples presented are solely intended to illustrate specific concepts and principles. They may not

reflect an industrial application or real situation.


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4. Aspen Plus Solution If you are unfamiliar with how to start Aspen Plus, select components, or define methods, consult Get Started

Guide for New Users of Aspen Plus.pdf for instructions.

4.01. Start a new simulation using the Blank Simulation template in Aspen Plus.

4.02. The Components | Specifications | Selection sheet is displayed. In the Component ID column, enter

C2BRF5 and then press the tab key. The purpose of pressing the tab key instead of pressing the enter

key is to ensure that the first row is still in focus. Then, click the User Defined button to create the

component within the Aspen Plus database because it currently does not exist.


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4.03. Confirm the Component ID is C2BRF5 and select the Next button.


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4.04. Select the Draw/Import/Edit structure button.


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4.05. In the Molecule Editor, create the new molecule drawing of C2BRF5. The user may also import the

molecular structure from a .mol file by clicking the Import Mol File button on the top.


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4.06. By default, the Single Bond button under Bonds and Charges and the C button under Atoms are

selected. If they are not selected, click them to select them. In the drawing area, click and hold your

mouse button. Drag your mouse in the right direction and move your mouse for about 1 centimeter.

Then, release your mouse button. You should see a carbon chain of the molecule as shown below.


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4.07. In the drawing area, click on the carbon on the left of the chain and hold your mouse. Then, move your

mouse upward by about one centimeter and release your mouse button. You should see a carbon chain

of the molecule as shown below.


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4.08. Note that there are three carbons in the chain shown in the previous screenshot. If you move your

mouse close enough to the tip of the right angle, you will see the carbon in the middle of the chain as

highlighted in the red box below.


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4.09. In the drawing area, click on the carbon in the middle of the chain and hold your mouse. Move your

mouse in the left direction by about one centimeter and release your mouse button. You will see a

molecule as shown below.


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4.10. Expand the molecule into what is shown below.


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4.11. The next step is to replace CH3 groups with fluorine or bromine atoms. Select the fluorine atom by

clicking the F button under Atoms. In the drawing area, click on the carbon atom in the right-most

methyl group and release your mouse button immediately. The right-most methyl group is replaced by

a fluorine atom as shown below.


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4.12. Click carbon atoms in the other methyl groups except for the left-most methyl group. Note that you

need to release your mouse button right after each click. We have five fluorine atoms in the molecule

as shown below.


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4.13. Click the Br button under Atoms to select the bromine atom. In the drawing area, click on the carbon

atom in the left-most methyl group and release your mouse button. We have the molecule we want to

create.

4.14. Export and save the molecular structure to a .mol file by clicking the Export Mol File button indicated in

the red box on the top left and save it under a user-desired file location. Close the Molecule Editor.


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4.15. Confirm that the User-Defined Component Wizard indicates that the structure is available and then

click the Next button.


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4.16. Click the Evaluate now button.

4.17. Select OK button in the NIST/TDE pure property evaluation window.


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4.18. In the Save User-Input Properties Data window, click the OK button.

4.19. Click the TDE Pure Results tab. In the TDE Pure Results tab, click the Save Parameters button.


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4.20. In the Parameters to be saved window, click the OK button.

4.21. In the NIST/TDE confirm saving window, click the OK button.


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4.22. Go back to the Components | Specifications | Selection sheet. In the Component ID column, enter

C2BR2F4 in the second row. Note that Type, Component name and Alias are filled up automatically for

this component.

4.23. In the navigation pane, go to the Components | Molecular Structure | C2BRF5 | Structure sheet. Click

the Calculate Bonds button. The Draw/Import/Edit button may need to be clicked in order for the

Calculate Bonds button to become clickable. If so, the Molecular Editor window that pops up can be

closed.


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4.24. In the navigation pane, go to the Methods | Specifications | Global sheet. Select UNIFAC for Base

method.

4.25. Perform a binary analysis to generate a Txy diagram for the binary system. In the Home tab of the

ribbon, click the Analysis | Binary button.


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4.26. A new analysis, BINRY-1, is created and the Analysis | BINRY-1 | Input | Binary Analysis sheet is

displayed.


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4.27. Click the Run analysis button. A Txy diagram is generated.


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5. Conclusions It is easy to draw a new molecule, evaluate its physical property parameters using TDE, and use the created

molecule in Aspen Plus simulations.

6. Copyright Copyright © 2012 by Aspen Technology, Inc. (“AspenTech”). All rights reserved. This work may not be

reproduced or distributed in any form or by any means without the prior written consent of

AspenTech. ASPENTECH MAKES NO WARRANTY OR REPRESENTATION, EITHER EXPRESSED OR IMPLIED, WITH

RESPECT TO THIS WORK and assumes no liability for any errors or omissions. In no event will AspenTech be

liable to you for damages, including any loss of profi ts, lost savings, or other incidental or consequential

damages arising out of the use of the information contained in, or the digital files supplied with or for use with,

this work. This work and its contents are provided for educational purposes only.

AspenTech®, aspenONE®, and the Aspen leaf logo, are trademarks of Aspen Technology, Inc.. Brands and

product names mentioned in this documentation are trademarks or service marks of their respective companies.

Documents

Create Your Own Molecules with Aspen Plus® V8 · Prop-004 Revised: October 26, 2012 2 4. Aspen Plus Solution If you are unfamiliar with how to start Aspen Plus, select components,